Statements (32)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
gptkb:software
computational chemistry software |
| gptkbp:application |
quantum chemistry
|
| gptkbp:citation |
F. Aquilante et al., J. Chem. Phys. 152, 214117 (2020)
|
| gptkbp:developer |
Molcas developers community
|
| gptkbp:feature |
gptkb:density_functional_theory
gptkb:RASSCF relativistic effects spin-orbit coupling geometry optimization CASSCF molecular properties calculation CASPT2 RASSI analytical gradients interface with external programs multiconfigurational methods |
| gptkbp:firstReleased |
2017
|
| gptkbp:format |
text-based input files
text-based output files |
| https://www.w3.org/2000/01/rdf-schema#label |
OpenMolcas
|
| gptkbp:license |
gptkb:LGPL
|
| gptkbp:platform |
gptkb:Windows
gptkb:macOS gptkb:Linux |
| gptkbp:predecessor |
gptkb:Molcas
|
| gptkbp:programmingLanguage |
gptkb:Fortran
|
| gptkbp:repository |
https://gitlab.com/Molcas/OpenMolcas
|
| gptkbp:website |
https://gitlab.com/Molcas/OpenMolcas
|
| gptkbp:bfsParent |
gptkb:CASPT
gptkb:RASSCF |
| gptkbp:bfsLayer |
8
|